MMsINC Database Search


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MMsINC code: MMs02815780

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

Oc1nc(nc2c1cccc2)N(CC=C)CC=C

InChI:

InChI=1/C14H15N3O/c1-3-9-17(10-4-2)14-15-12-8-6-5-7-11(12)13(18)16-14/h3-8H,1-2,9-10H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5563 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.60534	SlogP: 2.5138	Reactive groups: 0

Topological Properties
Globularity: 0.0974996	Sterimol/B1: 2.097	Sterimol/B2: 2.41763	Sterimol/B3: 3.98248
Sterimol/B4: 8.61436	Sterimol/L: 12.3141

Surface and Volume Properties
Accessible surface: 478.968	Positive charged surface: 292.955	Negative charged surface: 181.045	Volume: 245.375
Hydrophobic surface: 299.595	Hydrophilic surface: 179.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.